Summary

IMPPAT Phytochemical identifier: IMPHY014345

Phytochemical name: Beesioside I

Synonymous chemical names:
beesioside i

External chemical identifiers:
CID:15908521, ChEMBL:CHEMBL4550387, ZINC:ZINC000255272515

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H]2[C@@]3([C@]1(C)[C@@H]1CC[C@@H]4[C@@]5([C@@]1(CC3)C5)CC[C@@H](C4(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)CO[C@@]1(O[C@@]2(C)CC1)C(O)(C)C

InChI:
InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34+,35-,36-,37+,38+,39+/m1/s1

InChIKey:
UZSZTNKGIQMEOL-QGODIXMOSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]OC=O)C)))[C@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))CO[C@@]O[C@@]7C)CC5))))CO)C)C

Functional groups:
CC(=O)OC, CO, CO[C@H](C)OC, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC34CC35CCC36CCC7CCC(C7)C3CCC6C5CCC4C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 2.966

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Chemical structure download